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Phase stability of ...
Phase stability of three-dimensional bulk and two-dimensional monolayer As1-xSbx solid solutions from first principles
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- Ektarawong, Annop (author)
- Linköpings universitet,Teoretisk Fysik,Tekniska fakulteten,Natl Univ Singapore, Singapore
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- Peng, Y. P. (author)
- Natl Univ Singapore, Singapore
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- Alling, Björn (author)
- Linköpings universitet,Teoretisk Fysik,Tekniska fakulteten
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(creator_code:org_t)
- IOP PUBLISHING LTD, 2019
- 2019
- English.
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In: Journal of Physics. - : IOP PUBLISHING LTD. - 0953-8984 .- 1361-648X. ; 31:24
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https://liu.diva-por... (primary) (Raw object)
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https://urn.kb.se/re...
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https://doi.org/10.1...
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Abstract
Subject headings
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- The mixing thermodynamics of both three-dimensional bulk and two-dimensional monolayered alloys of As1-xSbx as a function of alloy composition and temperature are explored using a first-principles cluster-expansion method, combined with canonical Monte-Carlo simulations. We observe that, for the bulk phase, As1-xSbx alloy can exhibit not only chemical ordering of As and Sb atoms at x = 0.5 to form an ordered compound of AsSb stable upon annealing up to T approximate to 475 K, but also a miscibility gap at 475 K less than or similar to T less than or similar to 550 K in which two disordered solid solutions of As1-xSbx of different alloy compositions thermodynamically coexist. At T amp;gt; 550 K, a single-phase solid solution of bulk As1-xSbx is predicted to be stable across the entire composition range. These results clearly explain the existing uncertainties in the alloying behavior of bulk As1-xSbx alloy, as previously reported in the literature, and also found to be in qualitative and quantitative agreement with the experimental observations. Interestingly, the alloying behavior of As1-xSbx is considerably altered, as the dimensionality of the material reduces from the three-dimensional bulk state to the two-dimensional monolayered state-for example, a single-phase solid solution of monolayer As1-xSbx is predicted to be stable over the whole composition range at T amp;gt; 250 K. This distinctly highlights an influence of the reduced dimensionality on the alloying behavior of As1-xSbx.
Subject headings
- NATURVETENSKAP -- Fysik -- Den kondenserade materiens fysik (hsv//swe)
- NATURAL SCIENCES -- Physical Sciences -- Condensed Matter Physics (hsv//eng)
Keyword
- bulk/multilayer As1-xSbx; monolayer As1-xSbx; phase diagram; mixing thermodyanmics; first-principles approach; cluster-expansion formalism; density functional theory
Publication and Content Type
- ref (subject category)
- art (subject category)
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